70874582 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 19 19 20 20 21 21 22 22 24 24 24 18 51 18 23 24 5 9 13 14 8 25 26 7 8 11 10 15 27 28 29 11 30 31 12 32 33 34 16 17 18 35 36 37 38 39 40 19 20 41 42 43 44 45 46 21 47 22 48 23 49 23 50 52 53 54 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 7 6 10 15 27 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 2.134 3.866 7.3301 3.866 4.732 3.866 3.866 4.732 3 3 3 3 3.366 4.366 4.732 2 4 3 4.732 5.5981 5.5981 6.4641 6.4641 8.1962 4.9441 5.3426 3.866 5.3426 4.9441 2.3894 2.788 2.3894 2.788 2.4631 2.8291 3.056 3.903 3.8291 4.676 4.903 2 1.38 2 4 4.62 4 4.1951 5.5981 5.5981 7.001 2.134 7.8862 8.7331 8.5062 3.123 3.123 2.123 -2.877 -2.377 -0.877 0.123 -1.377 -2.377 0.623 -1.377 1.623 -3.743 -3.743 0.623 1.623 1.623 2.623 1.623 0.123 2.123 0.623 1.623 1.623 -2.9596 -2.2693 0.743 -1.4846 -0.7944 -2.2693 -2.9596 0.7307 0.0404 -1.067 -3.433 -4.28 -4.053 -4.053 -4.28 -3.433 2.243 1.623 1.003 1.003 1.623 2.243 1.933 -0.497 2.743 0.313 3.743 1.0861 1.313 2.1599 3 8 8 8 8 8 8 7 15 15 19 20 21 22 10 19 20 21 22 23 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 468 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783000000000000000000000000000000000000000304000000000000000010000001A00000800000F04809802320E80000600880220D208000208002020000888010608880C263284311A80702024C01108A80788C8F08FA0000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(4,4-dimethylcyclohexen-1-yl)-4-(4-methoxyphenyl)-2,2-dimethyl-butanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(4,4-dimethyl-1-cyclohexenyl)-4-(4-methoxyphenyl)-2,2-dimethylbutanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(4,4-dimethylcyclohexen-1-yl)-4-(4-methoxyphenyl)-2,2-dimethylbutanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(4,4-dimethylcyclohexen-1-yl)-4-(4-methoxyphenyl)-2,2-dimethylbutanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(4,4-dimethylcyclohexen-1-yl)-4-(4-methoxyphenyl)-2,2-dimethyl-butanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(4,4-dimethylcyclohexen-1-yl)-4-(4-methoxyphenyl)-2,2-dimethyl-butyric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H30O3/c1-20(2)12-10-16(11-13-20)18(14-21(3,4)19(22)23)15-6-8-17(24-5)9-7-15/h6-10,18H,11-14H2,1-5H3,(H,22,23) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XAVKOCGMKUVRCV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 330.21949481 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H30O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 330.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1(CCC(=CC1)C(CC(C)(C)C(=O)O)C2=CC=C(C=C2)OC)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1(CCC(=CC1)C(CC(C)(C)C(=O)O)C2=CC=C(C=C2)OC)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 46.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 330.21949481 24 1 0 1 0 0 0 0 1 -1